N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide

C32H32N6O6 — CID 44590522

IUPACN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(Oc6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C32H32N6O6/c1-42-24-9-5-6-21(14-24)15-26(39)33-17-25-28(40)29(41)32(44-25)38-19-37-27-30(35-18-36-31(27)38)34-16-20-10-12-23(13-11-20)43-22-7-3-2-4-8-22/h2-14,18-19,25,28-29,32,40-41H,15-17H2,1H3,(H,33,39)(H,34,35,36)/t25-,28-,29-,32-/m1/s1
InChIKeyHTLCZRNSWNQPKV-FANUBLADSA-N
MW596.64 g/mol
LogP3.22
Rot. Bonds11

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide (PubChem CID 44590522) has the molecular formula C32H32N6O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide
PubChem CID44590522
Molecular FormulaC32H32N6O6
Molecular Weight596.64 g/mol
Exact Mass596.24
IUPAC NameN-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(Oc6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C32H32N6O6/c1-42-24-9-5-6-21(14-24)15-26(39)33-17-25-28(40)29(41)32(44-25)38-19-37-27-30(35-18-36-31(27)38)34-16-20-10-12-23(13-11-20)43-22-7-3-2-4-8-22/h2-14,18-19,25,28-29,32,40-41H,15-17H2,1H3,(H,33,39)(H,34,35,36)/t25-,28-,29-,32-/m1/s1
InChIKeyHTLCZRNSWNQPKV-FANUBLADSA-N
XLogP3.22
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide (CID 44590522) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5ccc(Oc6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is HTLCZRNSWNQPKV-FANUBLADSA-N. The full InChI is InChI=1S/C32H32N6O6/c1-42-24-9-5-6-21(14-24)15-26(39)33-17-25-28(40)29(41)32(44-25)38-19-37-27-30(35-18-36-31(27)38)34-16-20-10-12-23(13-11-20)43-22-7-3-2-4-8-22/h2-14,18-19,25,28-29,32,40-41H,15-17H2,1H3,(H,33,39)(H,34,35,36)/t25-,28-,29-,32-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide?
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 596.64 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 44590522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).